Title: Materials Data on KNa3V2(MoO6)2 by Materials Project

Abstract

KNa3V2(MoO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with four VO6 octahedra, and faces with four MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.71–2.84 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with four VO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.62–2.95 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with six NaO12 cuboctahedra, faces with four VO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.54–2.93 Å. In the third Na1+ site, Na1+ ismore » bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with four VO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.57–2.93 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MoO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of V–O bond distances ranging from 1.87–2.03 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent MoO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of V–O bond distances ranging from 1.74–2.24 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of V–O bond distances ranging from 1.74–2.12 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.92 Å) and one longer (1.93 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.02 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four VO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mo–O bond distances ranging from 1.89–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, and two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V4+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, three Na1+, one V4+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, three Na1+, and two V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one V4+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Na1+, one V4+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Na1+, and two V4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two V4+ atoms.« less

Authors:

The Materials Project

Publication Date:

Fri May 01 00:00:00 EDT 2020

Other Number(s):

mp-1099867

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; KNa3V2(MoO6)2; K-Mo-Na-O-V

OSTI Identifier:

1475923

DOI:

https://doi.org/10.17188/1475923